MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02561803

Type: Neutral
Formula: C₁₈H₁₉Cl₂N₄+

SMILES:

Clc1cc(Cl)ccc1-c1nc(NCC[NH+](C)C)c2c(n1)cccc2

InChI:

InChI=1/C18H18Cl2N4/c1-24(2)10-9-21-17-14-5-3-4-6-16(14)22-18(23-17)13-8-7-12(19)11-15(13)20/h3-8,11H,9-10H2,1-2H3,(H,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9945 kcal/mol

Physical Properties
Molecular Weight: 362.284 g/mol	logS: -6.26988	SlogP: 3.16	Reactive groups: 0

Topological Properties
Globularity: 0.0499801	Sterimol/B1: 2.46082	Sterimol/B2: 4.47537	Sterimol/B3: 7.39807
Sterimol/B4: 7.6479	Sterimol/L: 14.455

Surface and Volume Properties
Accessible surface: 612.845	Positive charged surface: 364.689	Negative charged surface: 238.155	Volume: 338.125
Hydrophobic surface: 513.633	Hydrophilic surface: 99.212

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02561804
OTAVA-ZINC01773039